Zinc in PDB 2i47: Crystal Structure of Catalytic Domain of Tace with Inhibitor

All present enzymatic activity of Crystal Structure of Catalytic Domain of Tace with Inhibitor:
3.4.24.86;

The structure of Crystal Structure of Catalytic Domain of Tace with Inhibitor, PDB code: 2i47 was solved by W.Xu, J.S.Condon, F.E.Lovering, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	61.775, 126.193, 81.224, 90.00, 107.41, 90.00
R / Rfree (%)	19.8 / 22.7

The binding sites of Zinc atom in the Crystal Structure of Catalytic Domain of Tace with Inhibitor (pdb code 2i47). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Crystal Structure of Catalytic Domain of Tace with Inhibitor, PDB code: 2i47:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Crystal Structure of Catalytic Domain of Tace with Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Catalytic Domain of Tace with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn802 b:11.8 occ:1.00 O4 A:INN901 2.1 10.2 1.0 NE2 A:HIS415 2.1 8.5 1.0 NE2 A:HIS409 2.1 8.4 1.0 NE2 A:HIS405 2.1 6.6 1.0 O A:INN901 2.1 11.2 1.0 C A:INN901 2.8 10.6 1.0 N A:INN901 2.8 9.7 1.0 CD2 A:HIS405 3.0 5.4 1.0 CE1 A:HIS415 3.0 10.8 1.0 CE1 A:HIS409 3.0 10.1 1.0 CD2 A:HIS415 3.1 10.4 1.0 CD2 A:HIS409 3.1 9.8 1.0 CE1 A:HIS405 3.2 5.3 1.0 O A:HOH958 4.0 17.0 1.0 ND1 A:HIS415 4.1 9.8 1.0 ND1 A:HIS409 4.2 10.0 1.0 CG A:HIS405 4.2 6.5 1.0 C0 A:INN901 4.2 9.9 1.0 CG A:HIS415 4.2 12.2 1.0 CG A:HIS409 4.2 9.1 1.0 ND1 A:HIS405 4.2 5.2 1.0 O A:HOH927 4.5 12.1 1.0 OE1 A:GLU406 4.5 11.7 1.0 CA A:INN901 4.5 8.8 1.0 CB A:INN901 4.5 7.0 1.0 CE A:MET435 4.8 10.2 1.0 OE2 A:GLU406 4.8 10.9 1.0

Zinc binding site 2 out of 4 in the Crystal Structure of Catalytic Domain of Tace with Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of Catalytic Domain of Tace with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn801 b:12.2 occ:1.00 NE2 B:HIS415 2.1 8.5 1.0 NE2 B:HIS409 2.1 7.4 1.0 NE2 B:HIS405 2.1 7.5 1.0 O B:INN902 2.1 12.2 1.0 O4 B:INN902 2.2 12.2 1.0 C B:INN902 2.8 12.2 1.0 N B:INN902 2.9 11.9 1.0 CD2 B:HIS415 3.0 7.4 1.0 CD2 B:HIS405 3.0 5.3 1.0 CE1 B:HIS409 3.0 10.5 1.0 CE1 B:HIS415 3.1 7.4 1.0 CD2 B:HIS409 3.1 10.4 1.0 CE1 B:HIS405 3.2 7.2 1.0 O B:HOH926 4.0 15.5 1.0 CG B:HIS415 4.1 9.4 1.0 ND1 B:HIS409 4.1 8.6 1.0 ND1 B:HIS415 4.2 8.6 1.0 CG B:HIS405 4.2 7.0 1.0 ND1 B:HIS405 4.2 5.9 1.0 C0 B:INN902 4.2 9.9 1.0 CG B:HIS409 4.2 9.4 1.0 O B:HOH941 4.3 32.1 1.0 OE1 B:GLU406 4.4 11.8 1.0 O B:HOH923 4.5 10.0 1.0 CA B:INN902 4.6 9.8 1.0 CB B:INN902 4.7 8.0 1.0 CE B:MET435 4.7 8.4 1.0 OE2 B:GLU406 4.8 11.3 1.0

Zinc binding site 3 out of 4 in the Crystal Structure of Catalytic Domain of Tace with Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Crystal Structure of Catalytic Domain of Tace with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn804 b:14.7 occ:1.00 O19 C:KGY1001 2.0 22.2 1.0 NE2 C:HIS415 2.1 19.4 1.0 NE2 C:HIS405 2.1 12.3 1.0 NE2 C:HIS409 2.1 13.5 1.0 O35 C:KGY1001 2.3 19.0 1.0 C17 C:KGY1001 2.8 25.5 1.0 N20 C:KGY1001 2.9 20.4 1.0 CD2 C:HIS415 3.0 20.2 1.0 CD2 C:HIS405 3.0 8.9 1.0 CE1 C:HIS409 3.1 11.0 1.0 CE1 C:HIS415 3.1 19.9 1.0 CD2 C:HIS409 3.1 11.7 1.0 CE1 C:HIS405 3.2 8.5 1.0 O C:HOH1008 3.8 15.1 1.0 CG C:HIS415 4.2 20.6 1.0 ND1 C:HIS415 4.2 20.3 1.0 CG C:HIS405 4.2 12.1 1.0 ND1 C:HIS409 4.2 11.4 1.0 ND1 C:HIS405 4.2 10.9 1.0 CG C:HIS409 4.3 13.6 1.0 C14 C:KGY1001 4.3 30.5 1.0 OE2 C:GLU406 4.4 10.3 1.0 O C:HOH1170 4.6 33.0 1.0 OE1 C:GLU406 4.7 12.4 1.0 C13 C:KGY1001 4.7 35.1 1.0 CE C:MET435 4.8 12.2 1.0 C18 C:KGY1001 4.9 27.1 1.0 CD C:GLU406 4.9 13.1 1.0

Zinc binding site 4 out of 4 in the Crystal Structure of Catalytic Domain of Tace with Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Crystal Structure of Catalytic Domain of Tace with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ D:Zn803 b:14.3 occ:1.00 O19 D:KGY1002 1.9 15.8 1.0 NE2 D:HIS415 2.1 14.9 1.0 NE2 D:HIS405 2.1 12.9 1.0 NE2 D:HIS409 2.1 11.6 1.0 O35 D:KGY1002 2.3 13.9 1.0 C17 D:KGY1002 2.7 19.6 1.0 N20 D:KGY1002 2.9 17.1 1.0 CD2 D:HIS415 3.0 13.8 1.0 CD2 D:HIS405 3.0 12.5 1.0 CE1 D:HIS409 3.1 11.2 1.0 CE1 D:HIS405 3.1 12.9 1.0 CD2 D:HIS409 3.1 8.9 1.0 CE1 D:HIS415 3.2 17.1 1.0 O D:HOH1012 3.9 11.7 1.0 C14 D:KGY1002 4.2 22.3 1.0 CG D:HIS415 4.2 15.0 1.0 ND1 D:HIS409 4.2 9.2 1.0 CG D:HIS405 4.2 13.8 1.0 ND1 D:HIS415 4.2 14.5 1.0 ND1 D:HIS405 4.2 12.1 1.0 CG D:HIS409 4.3 8.9 1.0 OE2 D:GLU406 4.3 8.1 1.0 C13 D:KGY1002 4.6 25.4 1.0 OE1 D:GLU406 4.7 8.7 1.0 O D:HOH1122 4.7 31.1 1.0 CE D:MET435 4.8 13.2 1.0 C18 D:KGY1002 4.8 21.5 1.0 CD D:GLU406 4.9 10.8 1.0 C24 D:KGY1002 5.0 21.9 1.0

J.S.Condon, D.Joseph-Mccarthy, J.I.Levin, H.G.Lombart, F.E.Lovering, L.Sun, W.Wang, W.Xu, Y.Zhang. Identification of Potent and Selective Tace Inhibitors Via the S1 Pocket. Bioorg.Med.Chem.Lett. V. 17 34 2007.
ISSN: ISSN 0960-894X
PubMed: 17064892
DOI: 10.1016/J.BMCL.2006.10.004